2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid

C19H32O5 — CID 18597562

About 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid

2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid (PubChem CID 18597562) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid
• PubChem CID: 18597562
• Molecular Formula: C19H32O5
• Molecular Weight: 340.46 g/mol
• Exact Mass: 340.22
• IUPAC Name: 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid
• SMILES: CCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCC(=O)O)[C@@H]2CC[C@H]1O2
• InChI: InChI=1S/C19H32O5/c1-4-5-10-19(2,3)17(20)9-6-13-14(11-23-12-18(21)22)16-8-7-15(13)24-16/h6,9,13-17,20H,4-5,7-8,10-12H2,1-3H3,(H,21,22)/b9-6+/t13-,14+,15-,16+,17?/m1/s1
• InChIKey: YAPRVNSPSLUEGR-OMJCNDGSSA-N
• XLogP: 3.01
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid (CID 18597562) is 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid is CCCCC(C)(C)C(O)/C=C/[C@@H]1[C@H](COCC(=O)O)[C@@H]2CC[C@H]1O2.

What is the InChIKey of 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid?

The InChIKey is YAPRVNSPSLUEGR-OMJCNDGSSA-N. The full InChI is InChI=1S/C19H32O5/c1-4-5-10-19(2,3)17(20)9-6-13-14(11-23-12-18(21)22)16-8-7-15(13)24-16/h6,9,13-17,20H,4-5,7-8,10-12H2,1-3H3,(H,21,22)/b9-6+/t13-,14+,15-,16+,17?/m1/s1.

What are the key properties of 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid?

2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R,3R,4R)-3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 18597562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).